(1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C28H29N7 — CID 166823278

IUPAC(1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESC=C(c1ccccc1)c1nnc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)n3c(c1-2)NCC3
InChIInChI=1S/C28H29N7/c1-18(19-7-3-2-4-8-19)23-22-25(33-32-23)31-27(35-16-13-30-26(22)35)34-14-11-28(12-15-34)17-20-9-5-6-10-21(20)24(28)29/h2-10,24,30H,1,11-17,29H2/t24-/m1/s1
InChIKeyXAVVNDSETJHFOJ-XMMPIXPASA-N
MW463.59 g/mol
LogP4.11
Rot. Bonds3

About (1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 166823278) has the molecular formula C28H29N7 and a molecular weight of 463.59 g/mol. Its IUPAC name is (1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

Compound Name(1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
PubChem CID166823278
Molecular FormulaC28H29N7
Molecular Weight463.59 g/mol
Exact Mass463.25
IUPAC Name(1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESC=C(c1ccccc1)c1nnc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)n3c(c1-2)NCC3
InChIInChI=1S/C28H29N7/c1-18(19-7-3-2-4-8-19)23-22-25(33-32-23)31-27(35-16-13-30-26(22)35)34-14-11-28(12-15-34)17-20-9-5-6-10-21(20)24(28)29/h2-10,24,30H,1,11-17,29H2/t24-/m1/s1
InChIKeyXAVVNDSETJHFOJ-XMMPIXPASA-N
XLogP4.11
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.0^{3,7}]dodeca-2,7,9,11-tetraen-2-amine
CID 1862402
5-Tert-butyl-7-(4-cyclopentylpiperazin-1-yl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 4671199
N-cyclopentyl-3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 44528298
3-[3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 44528302
6-(3-benzyl-1-methylindol-2-yl)-3-methyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
CID 75201685
3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 44528301
3-[4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]phenyl]-1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 44528304
US10934302, Example 195
CID 155774199
US10934302, Example 201
CID 156119584
2,5-dimethyl-3-phenyl-N-(2-piperidylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 122193825
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-amine
CID 122193826
US10934302, Example 181
CID 156119649

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The IUPAC name of (1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 166823278) is (1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.
What is the SMILES notation for (1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The canonical SMILES for (1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is C=C(c1ccccc1)c1nnc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)n3c(c1-2)NCC3.
What is the InChIKey of (1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The InChIKey is XAVVNDSETJHFOJ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29N7/c1-18(19-7-3-2-4-8-19)23-22-25(33-32-23)31-27(35-16-13-30-26(22)35)34-14-11-28(12-15-34)17-20-9-5-6-10-21(20)24(28)29/h2-10,24,30H,1,11-17,29H2/t24-/m1/s1.
What are the key properties of (1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
(1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 463.59 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1'-[12-(1-phenylethenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,7,9,11-tetraen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 166823278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).